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CHEMBLOCK-ZINC00050525

 MMsINC code: MMs00488805
Type: Neutral
Formula: C13H25NO
SMILES:   O=C(NC(CC)C)CCC1CCCCC1
InChI:   InChI=1/C13H25NO/c1-3-11(2)14-13(15)10-9-12-7-5-4-6-8-12/h11-12H,3-10H2,1-2H3,(H,14,15)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -3.81771  SlogP: 3.2616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800293  Sterimol/B1: 1.969  Sterimol/B2: 3.18846  Sterimol/B3: 3.89438
  Sterimol/B4: 5.62949  Sterimol/L: 14.9861 
 
 Surface and Volume Properties
  Accessible surface: 482.941  Positive charged surface: 373.394  Negative charged surface: 109.546  Volume: 243
  Hydrophobic surface: 403.676  Hydrophilic surface: 79.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.